structure of 6-Chloro-2-[2-(3-[(6-chloro-1-ethylbenz[c,d,]indole-2[1H]-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1-ethylbenz[c,d]indolium tetrafluoroborate

6-Chloro-2-[2-(3-[(6-chloro-1-ethylbenz[c,d,]indole-2[1H]-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1-ethylbenz[c,d]indolium tetrafluoroborate

CAS No.: 100012-45-1
M. Wt: 711.42500
M. Fa: C41H33BCl2F4N2
InChI Key: ARGQPGULWAESKB-UHFFFAOYSA-N

Names and Identifiers of 100012-45-1

CAS Number

100012-45-1

EC Number

634-511-0

IUPAC Name

(2E)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole;tetrafluoroborate

InChI

InChI=1S/C41H33Cl2N2.BF4/c1-3-44-35(31-14-8-12-29-33(42)20-24-37(44)40(29)31)22-18-27-16-17-28(39(27)26-10-6-5-7-11-26)19-23-36-32-15-9-13-30-34(43)21-25-38(41(30)32)45(36)4-2;2-1(3,4)5/h5-15,18-25H,3-4,16-17H2,1-2H3;/q+1;-1

InChIKey

ARGQPGULWAESKB-UHFFFAOYSA-N

Canonical SMILES

[B-](F)(F)(F)F.CCN1C2=C3C(=C(C=C2)Cl)C=CC=C3C1=CC=C4CCC(=C4C5=CC=CC=C5)C=CC6=[N+](C7=C8C6=CC=CC8=C(C=C7)Cl)CC

Isomeric SMILES

[B-](F)(F)(F)F.CCN\1C2=C3C(=C(C=C2)Cl)C=CC=C3/C1=C\C=C\4/CCC(=C4C5=CC=CC=C5)/C=C/C6=[N+](C7=C8C6=CC=CC8=C(C=C7)Cl)CC

Physical and chemical properties of 100012-45-1

Exact Mass

710.20500

LogP

11.92960

Melting Point

230ºC (dec.)(lit.)

Molecular Formula

C41H33BCl2F4N2

Molecular Weight

711.42500

PSA

7.94000

Safety Information of 100012-45-1

Pictograms

Signal Word

 Warning

Safety Data Sheet
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Applications of 100012-45-1

3274U has several applications across different scientific domains:

  • Laser Technology: Its properties as a Q-switching infrared laser dye make it useful in optical devices.
  • Photodynamic Therapy: Due to its biological activity, it is being researched for potential use in treating cancers through light-activated mechanisms.
  • Material Science: Its unique chemical structure may find applications in developing new materials with specific optical or electronic properties .

Interaction Studies of 100012-45-1

Interaction studies involving 3274U have focused on its behavior in biological systems and its interaction with metal ions. These studies are crucial for understanding how 3274U can be utilized in therapeutic contexts:

  • Metal Ion Coordination: Research indicates that 3274U can form complexes with various metal ions, which may enhance its biological activity or alter its photophysical properties.
  • Cellular Interactions: Investigations into how the compound interacts with cellular membranes and intracellular components are ongoing, aiming to elucidate its mechanisms of action in cancer cells .

Biological Activity of 100012-45-1

3274U exhibits significant biological activity, particularly in the realm of photodynamic therapy and as a potential therapeutic agent. Preliminary studies suggest that it may possess antiproliferative properties, making it a candidate for cancer treatment research. The compound's ability to absorb light and generate reactive oxygen species could be leveraged in targeted therapies against malignant cells .